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ID: ALA3676976
Max Phase: Preclinical
Molecular Formula: C14H19N3O2
Molecular Weight: 261.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc(C2CC2)on1)N1CC2CNCC(C2)C1
Standard InChI: InChI=1S/C14H19N3O2/c18-14(12-4-13(19-16-12)11-1-2-11)17-7-9-3-10(8-17)6-15-5-9/h4,9-11,15H,1-3,5-8H2
Standard InChI Key: QCCJZQAOUZLYQM-UHFFFAOYSA-N
Associated Targets(Human)
Neuronal acetylcholine receptor protein alpha-4 subunit 1265 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor protein alpha-4 subunit 85 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 261.32 | Molecular Weight (Monoisotopic): 261.1477 | AlogP: 1.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 0.28 | CX LogD: -2.43 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: -1.28 |
References
| 1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source
Source(1):